Multivariate analysis of spectral variations to find and assign water bands per perturbation and create water spectral pattern WASP

Visualize normalized WASPs in aquagram

Add WASP to aquaphotome database

Interpret and understand water functionality for use in biological, chemical, physical and more application areas

Data processing used in aquaphotomics

The improvement of detectors and the ongoing development of computers enable acquisition of immense number of spectra in real time as time series and under various possible perturbations. To appreciate and fully explore the richness of such copious spectral information, multivariate analysis is used. New methods have to be developed as very often, physical and chemical information are overlapped in the spectrum.

Aquaphotomics chemometric methods are continuously further developed, and water spectra under different perturbations are systematically acquired. Aquaphotomics already opens new horizons in understanding unknown phenomena in various fields. Once a large database of characteristic patterns of activated water bands, called the aquaphotome, has been acquired, they will be related to specific biological functions, (water) molecular structures, and used for understanding biology, chemistry and physics of water.

The 12 main WAMACS in the water first overtone (1300-1600nm)

Water bands have been identified in two ways, 1) experimentally and 2) by calculation of the overtone frequencies of published water bands in e.g. IR range, where fundamental water molecule vibrations have been assigned.

Experimentally, with aquaphotomics, 12 main WAMACS have been found ( C1-C12) in the water first overtone (1300-1600 nm) as a result of extensive study of various biological and aqueous systems. New WAMACS and WABs have been and will be discovered for more systems and perturbations.

WAMACS, which are the wavelength ranges where the variation of energy absorbance by water is largest in response to perturbations, are used as “hubs of information” to understand how water works.

At the moment, even without band assignment and understanding of water in contemporary way, WASPs can be used as holistic markers for system functionality.

However, in order to bridge the experimentally obtained results acquired through aquaphotomics approach to contemporary knowledge, it has been attempted to assign the WAMACS according to known water molecular structures. Conventionally, water molecular structures are characterized by hydrogen bonding, and water conformations, such as water dimers, trimers, superoxides, water solvation shells, etc.

So far, the WAMACS that have been found experimentally with aquaphotomics have shown to be consistent with published characteristic water bands for various water structures bands in IR range. Within one WAMAC more than one assignment is possible due to overlapping of vibrational modes in the overtone range. In the second and third overtone, similar spectral ranges for water are found, however there is even more overlap in those overtones.

Once a large database of characteristic water bands has been acquired, they can be related to specific biological functions and subsequently used for prediction, diagnosis, and understanding of biology, chemistry and physics of biological and aqueous systems.

In the following table the 12 WAMACS in the water first overtone are given with their tentative assignments based on the currently available resources . The list of contemporary water molecular assignments from literature and experimental evidence is continuously expanding. Similar tables can be made for the whole range of the EM spectrum. New views on water system physics will change the way we assign the WAMACS in the future.

Iwamoto, M., J. Uozumi, and K. Nishinari. 1987. “Preliminary investigation of the state of water in foods by near infrared spectroscopy.” Proceedings of the International NIR/NIT Conference, Budapest, Hungary.

Kaffka, K.J., L. Horváth, F. Kulcsár, and M. Váradi. 1990. “Investigation of the state of water in fibrous foodstuffs by near infrared spectroscopy.” Acta Alimentaria 11 (2):125-137.